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Sr3PCl3

Alexandria ALEX

Alex-ID: agm047233283 · Space group: P2_1/m (#11)

Basic Information

Formula
Sr3PCl3
Alex-ID
agm047233283
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
458.01
ų
Cell a
8.6711
Å
Cell b
4.4156
Å
Cell c
12.0041
Å
α angle
90.00
°
β angle
94.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3PCl3
Sr
6.00 · 42.9%
P
2.00 · 14.3%
Cl
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-2.2809
eV/atom
Corrected total energy
-60.4120
eV
Raw total energy
-60.4120
eV

Electronic Structure

Indirect band gap
1.8002
eV
Direct band gap
1.8002
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_563_spg11

Decomposition

Sr3PCl3

Computed at

2025-02-25 23:39:28

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm047233283).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm047233283
data_agm047233283
_cell_length_a     8.67114
_cell_length_b     4.41562
_cell_length_c     12.00413
_cell_angle_alpha  90.00000
_cell_angle_beta   94.80056
_cell_angle_gamma  90.00000
_cell_volume       458.00728
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.62547 0.25000 0.35934 1.00000
  Sr2 Sr 0.37453 0.75000 0.64066 1.00000
  Sr3 Sr 0.09547 0.25000 0.38044 1.00000
  Sr4 Sr 0.90453 0.75000 0.61956 1.00000
  Sr5 Sr 0.16729 0.25000 0.88430 1.00000
  Sr6 Sr 0.83271 0.75000 0.11570 1.00000
  P1 P 0.14328 0.25000 0.63475 1.00000
  P2 P 0.85672 0.75000 0.36525 1.00000
  Cl1 Cl 0.63098 0.25000 0.61520 1.00000
  Cl2 Cl 0.36902 0.75000 0.38480 1.00000
  Cl3 Cl 0.07194 0.25000 0.12191 1.00000
  Cl4 Cl 0.92806 0.75000 0.87809 1.00000
  Cl5 Cl 0.61384 0.25000 0.11380 1.00000
  Cl6 Cl 0.38616 0.75000 0.88620 1.00000
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